Data quality metrics extracted from 4kxy.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "dc160941b52abdeaa7808dba4f589a25",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 73.15,
    "b": 86.05,
    "c": 92.73,
    "alpha": 90.00,
    "beta": 94.12,
    "gamma": 90.00
  },
  "wavelengths": [0.98410],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,1.260],
    "number_observations_unique": 307778,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.066
      },
      {
        "type": "I/SigI",
        "value": 13.070
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 3.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.360,1.260],
      "number_observations": 193974,
      "number_observations_unique": 62957,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.599
        },
        {
          "type": "I/SigI",
          "value": 2.250
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.360],
      "number_observations": 145899,
      "number_observations_unique": 46866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.406
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.460],
      "number_observations": 198688,
      "number_observations_unique": 63194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 6.260
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.760,1.660],
      "number_observations": 334550,
      "number_observations_unique": 105309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 19.030
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.310,2.760],
      "number_observations": 39634,
      "number_observations_unique": 12390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 38.930
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.860,3.310],
      "number_observations": 20065,
      "number_observations_unique": 6292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 48.840
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.410,3.860],
      "number_observations": 11281,
      "number_observations_unique": 3530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 51.700
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [14.000,4.410],
      "number_observations": 22326,
      "number_observations_unique": 7026,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 49.510
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [17.000,14.000],
      "number_observations": 300,
      "number_observations_unique": 104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 38.860
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,17.000],
      "number_observations": 277,
      "number_observations_unique": 110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 34.140
        },
        {
          "type": "Completeness",
          "value": 80.300
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):